Molecule

ID:90505

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-5H,(H,11,12)
InChIKey
HLALMUWUZUGIGR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccnc2c1cccc2Br
Isomeric Smiles
n1c2c(c(cc1)O)cccc2Br
Calculated Properties
JChem
Acid pKa
10.483758
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.596006
LogD (pH = 7.4)
2.595735
Log P
2.5960877
Molar Refractivity
49.583
Polarizability
20.26662
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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